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Compound Detail

CHEMBL4101673

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Cc1cc(F)ccc1-c1sc2cc(O)ccc2c1Oc1ccc(/C=C/C(=O)O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4101673
Phase Preclinical
Structure Type MOL
InChI Key PSVTZBLEFONQPD-NYYWCZLTSA-N
1
Targets
5
Activities
2
Assay Types
3
PK Parameters
3
Publications
0
Known Names

Molecular Properties

420.5
MW (Da)
6.61
ALogP
4
HBA
2
HBD
66.8
PSA (Ų)
0.36
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H17FO4S
MW 420.46
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -0.29

Activity Summary

IC50 4 meas. best 8.4
EC50 1 meas. best 8.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Estrogen receptor
CHEMBL206
 EC50 8.4 8.4 4.0 1
Estrogen receptor
CHEMBL206
 IC50 8.4 7.755 4.0 4

Pharmacokinetic Data

Parameter Value Units Species
CL 33.0 mL.min-1.kg-1 Mus musculus
Cmax 925.0 nM Mus musculus
F 34.0 % Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Estrogen receptor EC50 = 4.0 nM 8.4 Induction of ERalpha degradation (unknown origin) 37377342
Estrogen receptor IC50 = 4.0 nM 8.4 Induction of selective estrogen receptor alpha degradation in human MCF7 cells a... 29562737
Estrogen receptor IC50 = 4.0 nM 8.4 ERalpha Degradation (MCF7 Cells): Plate MCF7 cells at 0.3 million cells/mL (100 ... -
Estrogen receptor IC50 = 78.0 nM 7.11 Induction of selective estrogen receptor alpha degradation in human MCF7 cells h... 29562737
Estrogen receptor IC50 = 78.0 nM 7.11 ER Transcription Assay (MCF7 Cells): The ER transcription assay is a reporter as... -

Literature References

PubMed DOI Target Context # Activities
29562737 10.1021/acs.jmedchem.7b01682 Estrogen receptor 3
29562737 10.1021/acs.jmedchem.7b01682 Mus musculus 3
37377342 10.1021/acs.jmedchem.3c00136 Estrogen receptor 1

Data from ChEMBL 36 via Core Engine